Gaussian 16 GINC-GARGANTA APULGAR Optimization prothiocarb CONF58 water EM64L-G16RevC.01 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 52 52 380 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C8H18N2OS)] C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 172.16339999999997 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3008,.2697,-1.2216;-1.3015,-.4374,1.1308;3.2994,1.0479,.111;-.2882,-1.306,-.7067;2.148,-1.14,-.2434;2.1151,.2454,.3822;.8515,-1.9131,-.0437;3.0948,2.3894,.6213;4.4799,.4746,.7281;-1.2045,-.559,-.0785;-3.5801,.8887,-.095;-4.5608,-.1759,.3524;2.36,-1.0622,-1.3133;2.9467,-1.7446,.1923;1.9427,.1442,1.4681;1.2583,.7954,-.0153;.6228,-2.0169,1.0157;.9696,-2.9229,-.437;2.9375,2.423,1.7101;2.2243,2.8457,.148;3.9582,3.0157,.3943;4.3742,.333,1.8147;5.3373,1.1277,.5628;4.7268,-.4911,.2885;-.277,-1.3147,-1.7164;-3.0972,1.3807,.7482;-4.0881,1.667,-.6655;-5.0743,-.6234,-.4978;-4.0689,-.9715,.9104;-5.3155,.268,1.0036; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4608187/Gau-8355.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4608187/" chk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/water/CONF58/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prothiocarb CONF58 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.7875 1.8136 1.2194 1.4561 1.4498 1.4501 1.4516 1.3387 1.0098 1.5204 1.5227 1.0935 1.0924 1.1042 1.093 1.0887 1.0901 1.1006 1.0908 1.0905 1.1009 1.0905 1.0894 1.5151 1.0891 1.0906 1.0894 1.0892 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 101.1663 109.2471 111.4065 109.3259 123.8096 116.3852 118.7875 112.9717 109.9971 110.8565 109.2439 106.8097 106.7254 114.0781 111.1392 107.0099 108.9377 109.0168 106.342 113.3434 108.6254 107.9156 110.7867 109.3167 106.5943 113.3634 110.3007 110.2694 107.604 107.5508 107.5324 113.122 109.806 111.303 107.5842 107.8208 106.9467 122.6295 112.2366 125.1338 113.5909 108.805 104.3123 112.0715 110.7632 106.8084 111.299 111.8523 109.7587 108.2241 107.8709 107.6846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 -11.1245 169.0123 -77.4676 48.1139 161.8259 173.5478 -62.8175 52.8887 -65.5625 58.0722 173.7784 61.437 -59.298 -177.9191 -60.7122 178.5527 59.9317 -56.2201 -176.4137 65.3593 64.6235 -55.5701 -173.7971 -100.6087 22.9878 138.1824 67.6819 -168.7216 -53.527 169.803 -10.0562 1.7756 -178.0836 -175.163 60.0218 -55.6299 -52.8052 -177.6204 66.7279 64.9937 -59.8214 -175.4731 64.438 -57.9664 -175.1444 -58.3401 179.2554 62.0774 -173.4203 64.1753 -53.0027 -59.1448 62.053 -178.4865 177.0318 -61.7704 57.6901 57.8593 179.0571 -61.4824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 392 A 380 A 590 392 838.5405095080 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.43D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Berny optimization. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00479 0.00493 0.00565 0.00679 0.00998 0.01025 0.01053 0.01121 0.01245 0.02603 0.03331 0.03701 0.04289 0.04495 0.04946 0.04977 0.05212 0.05461 0.05614 0.05636 0.05833 0.06711 0.07275 0.07306 0.07542 0.07553 0.08409 0.09690 0.09792 0.11700 0.12235 0.12972 0.13169 0.13931 0.15166 0.15489 0.15942 0.15999 0.16000 0.16001 0.16005 0.16009 0.16063 0.16249 0.16719 0.17856 0.20825 0.21954 0.22282 0.22915 0.23446 0.24542 0.25165 0.25245 0.26429 0.28094 0.30401 0.30965 0.31142 0.33233 0.33531 0.33602 0.34434 0.34552 0.34575 0.34667 0.34724 0.34749 0.34757 0.34790 0.34837 0.34909 0.34957 0.35007 0.35047 0.36823 0.37575 0.38124 0.38773 0.41723 0.46001 0.55985 0.92337 -7.67281278e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.42933 3.47419 2.32299 2.78324 2.77185 2.77244 2.77235 2.54548 1.91224 2.88695 2.89339 2.07026 2.06669 2.08879 2.06528 2.05984 2.06198 2.08612 2.06405 2.06404 2.08662 2.06358 2.06046 2.87737 2.06020 2.06362 2.06488 2.06361 2.06893 1.74546 1.90197 1.93889 1.90331 2.15140 2.03623 2.06332 1.96698 1.91783 1.93232 1.90491 1.86808 1.87061 1.99470 1.92607 1.86883 1.90286 1.90452 1.86198 1.97584 1.88089 1.87441 1.93508 1.91517 1.87894 1.95922 1.92207 1.91968 1.88640 1.88524 1.88941 1.95595 1.91314 1.93703 1.88641 1.88899 1.88004 2.13169 1.97353 2.17797 1.98637 1.87178 1.81426 1.95362 1.94480 1.88484 1.94113 1.94096 1.91079 1.89467 1.88818 1.88654 -0.17788 2.96253 -1.33892 0.83168 2.82535 3.02156 -1.10978 0.91027 -1.16427 0.98758 3.00763 1.06124 -1.04142 -3.12238 -1.05793 3.12259 1.04163 -0.99081 -3.08525 1.12338 1.10576 -0.98868 -3.06324 -1.66095 0.48557 2.50545 1.20522 -2.93144 -0.91156 2.94111 -0.20170 0.07894 -3.06386 -3.05925 1.05962 -0.96784 -0.93069 -3.09500 1.16072 1.13227 -1.03205 -3.05951 1.14443 -0.97182 -3.04510 -0.99141 -3.10766 1.10225 -3.01038 1.15656 -0.91672 -1.04672 1.06723 -3.13241 3.11058 -1.05865 1.02490 0.99786 3.11181 -1.08783 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00034 0.00012 -0.00022 -0.00022 -0.00022 -0.00012 0.00022 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00010 -0.00002 0.00001 -0.00002 0.00011 -0.00002 -0.00001 0.00010 -0.00001 -0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00004 0.00009 -0.00000 -0.00004 0.00005 -0.00015 0.00008 -0.00022 -0.00028 0.00000 0.00009 0.00003 0.00011 0.00006 -0.00000 0.00009 -0.00001 -0.00006 0.00001 -0.00002 -0.00007 0.00005 -0.00004 -0.00009 0.00010 0.00006 0.00009 -0.00004 -0.00003 -0.00005 -0.00004 0.00007 0.00006 -0.00000 -0.00004 -0.00004 -0.00006 0.00008 0.00014 -0.00004 -0.00011 0.00016 0.00012 0.00009 -0.00016 -0.00009 -0.00010 0.00004 -0.00008 -0.00018 0.00003 0.00009 0.00011 0.00018 -0.00005 0.00016 0.00016 0.00013 -0.00031 -0.00033 -0.00031 -0.00028 -0.00029 -0.00027 -0.00011 -0.00008 -0.00013 -0.00009 -0.00006 -0.00011 0.00010 0.00011 0.00004 0.00011 0.00012 0.00005 0.00007 -0.00005 0.00002 -0.00107 -0.00119 -0.00112 -0.00044 -0.00067 0.00068 0.00045 -0.00026 -0.00033 -0.00028 -0.00041 -0.00048 -0.00042 -0.00028 -0.00035 -0.00030 0.00033 0.00038 0.00031 0.00049 0.00054 0.00047 0.00035 0.00040 0.00032 -0.00008 -0.00007 -0.00010 -0.00023 -0.00023 -0.00026 0.00007 0.00008 0.00005 -0.00015 0.00011 -0.00012 0.00012 0.00014 0.00014 0.00009 -0.00016 -0.00001 0.00004 0.00002 -0.00003 -0.00003 -0.00010 -0.00001 -0.00005 -0.00001 -0.00011 -0.00000 -0.00001 -0.00010 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00006 -0.00004 -0.00000 -0.00002 0.00006 0.00008 -0.00001 0.00006 -0.00011 -0.00000 0.00023 -0.00001 -0.00008 -0.00007 -0.00008 -0.00000 0.00005 -0.00008 0.00002 0.00004 -0.00005 0.00003 0.00004 -0.00007 0.00009 0.00007 -0.00009 -0.00003 -0.00005 0.00005 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00003 0.00006 -0.00001 0.00001 -0.00005 -0.00014 -0.00000 0.00015 -0.00015 -0.00005 -0.00005 0.00011 0.00005 0.00008 -0.00006 0.00004 0.00008 -0.00001 -0.00003 -0.00003 -0.00015 -0.00004 0.00002 0.00003 0.00008 -0.00007 -0.00005 -0.00005 -0.00000 0.00002 0.00002 0.00006 0.00006 0.00005 -0.00006 -0.00006 -0.00008 -0.00014 -0.00011 -0.00011 -0.00002 -0.00000 -0.00000 -0.00016 -0.00010 -0.00013 -0.00041 -0.00035 -0.00038 -0.00015 -0.00004 0.00011 0.00023 0.00010 0.00014 0.00012 0.00017 0.00021 0.00019 0.00011 0.00015 0.00013 0.00009 0.00011 0.00016 -0.00001 0.00001 0.00007 0.00007 0.00009 0.00015 0.00009 0.00007 0.00012 0.00018 0.00016 0.00021 -0.00004 -0.00006 -0.00001 -0.00025 -0.00023 -0.00000 -0.00010 -0.00008 -0.00007 -0.00003 0.00006 0.00001 0.00005 0.00004 -0.00003 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00007 0.00006 0.00004 0.00004 -0.00008 -0.00003 -0.00021 -0.00004 -0.00001 0.00001 -0.00003 0.00003 0.00005 0.00005 0.00001 0.00000 -0.00003 -0.00005 0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00005 0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00005 0.00003 -0.00000 -0.00004 0.00004 0.00001 0.00007 0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00010 0.00002 0.00007 0.00009 0.00003 -0.00008 0.00018 0.00019 0.00021 -0.00039 -0.00038 -0.00036 -0.00028 -0.00027 -0.00025 -0.00005 -0.00002 -0.00008 -0.00015 -0.00012 -0.00018 -0.00004 0.00000 -0.00007 0.00008 0.00012 0.00005 -0.00009 -0.00015 -0.00011 -0.00148 -0.00154 -0.00150 -0.00059 -0.00071 0.00079 0.00067 -0.00016 -0.00019 -0.00016 -0.00023 -0.00026 -0.00023 -0.00017 -0.00020 -0.00017 0.00042 0.00049 0.00047 0.00048 0.00055 0.00053 0.00042 0.00049 0.00047 0.00002 0.00000 0.00002 -0.00005 -0.00007 -0.00005 0.00003 0.00002 0.00004 3.42909 3.47396 2.32299 2.78314 2.77177 2.77237 2.77232 2.54554 1.91225 2.88699 2.89343 2.07024 2.06665 2.08879 2.06525 2.05980 2.06196 2.08612 2.06403 2.06402 2.08662 2.06356 2.06044 2.87741 2.06020 2.06361 2.06485 2.06358 2.06889 1.74553 1.90203 1.93893 1.90334 2.15132 2.03620 2.06310 1.96694 1.91782 1.93233 1.90488 1.86811 1.87066 1.99474 1.92608 1.86883 1.90283 1.90447 1.86199 1.97580 1.88087 1.87446 1.93506 1.91518 1.87897 1.95925 1.92208 1.91970 1.88635 1.88519 1.88945 1.95597 1.91317 1.93705 1.88635 1.88894 1.88008 2.13169 1.97349 2.17801 1.98638 1.87185 1.81430 1.95357 1.94476 1.88482 1.94110 1.94092 1.91069 1.89469 1.88824 1.88663 -0.17785 2.96245 -1.33874 0.83187 2.82556 3.02118 -1.11016 0.90991 -1.16455 0.98730 3.00738 1.06120 -1.04144 -3.12246 -1.05808 3.12246 1.04144 -0.99084 -3.08525 1.12331 1.10584 -0.98857 -3.06319 -1.66104 0.48542 2.50534 1.20375 -2.93298 -0.91306 2.94051 -0.20241 0.07973 -3.06319 -3.05941 1.05943 -0.96800 -0.93092 -3.09527 1.16049 1.13210 -1.03225 -3.05968 1.14485 -0.97134 -3.04463 -0.99093 -3.10711 1.10278 -3.00996 1.15704 -0.91625 -1.04671 1.06723 -3.13239 3.11053 -1.05872 1.02485 0.99789 3.11183 -1.08779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.001352 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.372228e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8147 1.8385 1.2293 1.4728 1.4668 1.4671 1.4671 1.347 1.0119 1.5277 1.5311 1.0955 1.0936 1.1053 1.0929 1.09 1.0912 1.1039 1.0922 1.0922 1.1042 1.092 1.0903 1.5226 1.0902 1.092 1.0927 1.092 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 100.0074 108.975 111.0903 109.0514 123.2661 116.6671 118.2193 112.6996 109.8835 110.7138 109.1435 107.0329 107.178 114.2876 110.3555 107.076 109.0261 109.1208 106.6835 113.2071 107.7669 107.3957 110.8718 109.7314 107.6556 112.2551 110.1262 109.9894 108.0828 108.0164 108.2554 112.0677 109.6147 110.9837 108.0831 108.2309 107.7186 122.137 113.0747 124.7883 113.8105 107.2448 103.9497 111.9339 111.4291 107.9934 111.2185 111.2086 109.4803 108.5564 108.1847 108.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 -10.1919 169.7407 -76.7144 47.6518 161.8806 173.1227 -63.5859 52.1547 -66.7075 56.5839 172.3245 60.8048 -59.6693 -178.8994 -60.615 178.911 59.6808 -56.7692 -176.7718 64.3649 63.3553 -56.6473 -175.5106 -95.1652 27.8213 143.5518 69.0543 -167.9592 -52.2287 168.513 -11.5566 4.5231 -175.5465 -175.282 60.7118 -55.4532 -53.3245 -177.3307 66.5043 64.8743 -59.1319 -175.297 65.5709 -55.6814 -174.4715 -56.8036 -178.0559 63.154 -172.482 66.2657 -52.5244 -59.9728 61.1478 -179.4738 178.2232 -60.6562 58.7223 57.173 178.2936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0261449504 PCM SMD-Coulomb. 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0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.461,-.1841,-1.0982;1.2001,.076,1.2513;-3.265,-.7053,-.3641;.544,1.5083,-.4019;-1.9493,1.4377,-.1894;-2.0606,-.0439,.166;-.6317,2.0606,.2799;-3.1743,-2.1451,-.0991;-4.4789,-.1775,.2687;1.2862,.5034,.1019;3.4661,-1.2496,.0129;4.4654,-.4791,.865;-2.0429,1.5689,-1.273;-2.7574,2.0089,.2761;-2.0127,-.1555,1.2647;-1.1969,-.5756,-.2412;-.4935,1.9155,1.3514;-.644,3.135,.0903;-3.1165,-2.3688,.9804;-2.2855,-2.5603,-.5794;-4.0514,-2.6552,-.5034;-4.4506,-.2774,1.368;-5.3507,-.7228,-.0989;-4.6196,.876,.0254;.6487,1.7353,-1.3825;2.7709,-1.827,.6228;3.97,-1.9386,-.668;5.1755,.0703,.242;3.9593,.2303,1.5231;5.0294,-1.1795,1.4894; 1.4681328 0.3274280 0.2978366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.49D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 -2.72533049e-01 6.01015452e-01 -6.51841114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001212290 0.004335418 -0.011529250 -0.000931560 0.001910427 0.016945418 0.000811179 0.000556408 -0.004080283 0.001647356 -0.004071942 -0.004131873 0.002741080 -0.001958103 -0.000845948 -0.007642607 -0.002272854 -0.000290321 0.003790386 -0.006083789 0.003632643 -0.001181108 0.010448612 -0.000168535 0.009906664 -0.004075181 0.000752737 0.000066284 -0.000715269 -0.007834185 -0.003925857 0.004320023 0.003044374 -0.002703374 -0.002231173 0.002070101 -0.000045725 0.000567612 -0.001574983 0.000758884 -0.000311050 0.000636172 0.000728739 0.000172868 0.001582564 -0.000960228 -0.000226333 0.000057054 -0.001247536 0.001392244 0.001005799 -0.000043655 -0.001253125 -0.001085619 -0.000241374 -0.001582585 0.002636922 -0.001363784 0.000306980 -0.000551726 0.001535761 0.000602637 -0.000205116 -0.001689247 0.000213572 0.002456536 0.000917243 0.001179266 -0.000170294 -0.000199730 -0.001071837 -0.000308395 -0.000538627 0.000586255 -0.001710890 0.002010284 -0.000793386 0.000882403 -0.000317393 0.000751829 -0.001528033 -0.000905617 -0.000809089 -0.002034929 0.001872626 -0.001199110 0.000878328 -0.001636776 0.001310677 0.001469332 0.016945418 0.003430178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -898.838206596206 -898.838211112421 -0.000004516215 -898.838211146846 -0.000000034426 -898.838211165863 -0.000000019017 -898.838211168419 -0.000000002555 -898.838211168843 -0.000000000424 -898.838211168806 0.000000000037 -898.838211169 7 8.959687611591e+02 -3.784197463053e+03 1.153543787049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9366.200S 2022-12-16T23:01:35.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.211868 -0.427922 -0.070768 -0.015739 -0.217108 -0.327998 -0.280231 -0.339863 -0.373288 -0.306727 -0.266471 -0.640701 0.166673 0.165840 0.146218 0.168264 0.182334 0.177842 0.132151 0.146103 0.144701 0.132937 0.145613 0.151390 0.304018 0.205798 0.207269 0.161761 0.159433 0.156606 -0.00000 -88.85493 -19.11246 -14.34788 -14.30556 -10.30575 -10.20400 -10.19974 -10.18299 -10.17593 -10.17534 -10.16302 -10.15892 -7.94171 -5.90539 -5.90148 -5.89609 -1.06100 -0.93875 -0.91614 -0.80743 -0.77766 -0.72301 -0.69687 -0.68872 -0.63136 -0.60353 -0.59072 -0.57185 -0.50314 -0.48946 -0.47844 -0.46639 -0.46033 -0.44725 -0.44383 -0.42445 -0.41506 -0.40670 -0.39536 -0.38923 -0.38370 -0.38132 -0.35953 -0.35434 -0.35107 -0.33800 -0.33372 -0.33061 -0.28148 -0.27699 -0.24725 -0.22369 -0.00083 0.00312 0.00672 0.01974 0.02134 0.02960 0.03457 0.03737 0.04322 0.04576 0.05259 0.05575 0.06051 0.06151 0.07176 0.07656 0.08024 0.08256 0.08885 0.09431 0.09622 0.09815 0.10513 0.10804 0.11361 0.12007 0.12207 0.12508 0.12958 0.13453 0.14260 0.14709 0.15149 0.15580 0.15941 0.16552 0.17531 0.17724 0.18203 0.18323 0.18788 0.19532 0.19949 0.20322 0.21299 0.21615 0.21927 0.22295 0.22852 0.23486 0.23859 0.24006 0.24164 0.25016 0.25220 0.25630 0.26299 0.26402 0.27024 0.27732 0.27827 0.28404 0.28622 0.29070 0.29512 0.29614 0.29956 0.31606 0.32057 0.32429 0.32998 0.33596 0.34523 0.35089 0.35942 0.36179 0.36564 0.38344 0.39678 0.41024 0.42182 0.42755 0.44154 0.44646 0.45809 0.47073 0.48061 0.48693 0.51713 0.52192 0.53176 0.53836 0.54147 0.55105 0.56404 0.57334 0.58355 0.60660 0.61062 0.61595 0.62716 0.64027 0.64460 0.65347 0.66320 0.66842 0.67265 0.67691 0.68242 0.68558 0.68950 0.70450 0.70981 0.71751 0.72492 0.72991 0.74215 0.74461 0.74702 0.75555 0.76879 0.78281 0.79352 0.80479 0.82042 0.83020 0.84459 0.85890 0.87024 0.88920 0.90494 0.90756 0.91873 0.93725 0.94283 0.95925 0.97810 1.01418 1.02653 1.03435 1.04913 1.06439 1.07541 1.08424 1.10344 1.11402 1.15113 1.16920 1.17194 1.20686 1.22095 1.23931 1.25471 1.26860 1.27953 1.29735 1.32671 1.36365 1.36606 1.38785 1.41666 1.42523 1.46677 1.47296 1.47972 1.49173 1.51519 1.51863 1.53934 1.54501 1.54994 1.56332 1.56861 1.57159 1.58529 1.59252 1.59701 1.60761 1.61729 1.62998 1.64686 1.65428 1.66045 1.67567 1.68671 1.68821 1.70414 1.71273 1.72184 1.72499 1.73172 1.74336 1.75809 1.76355 1.76874 1.77522 1.82088 1.82531 1.84175 1.84563 1.86492 1.87370 1.88297 1.89741 1.90844 1.95715 1.98848 2.00273 2.01694 2.02090 2.03886 2.04872 2.05423 2.07825 2.08776 2.11134 2.11515 2.13981 2.15941 2.16877 2.17344 2.19862 2.21927 2.24580 2.29817 2.31645 2.32562 2.34100 2.35002 2.38900 2.40775 2.42134 2.44738 2.44949 2.46402 2.47392 2.50247 2.51516 2.52452 2.52879 2.54535 2.54965 2.56868 2.57418 2.58492 2.59506 2.60077 2.61370 2.62062 2.62723 2.64428 2.65321 2.65528 2.68056 2.69391 2.70801 2.71256 2.72713 2.74586 2.75225 2.77486 2.78744 2.79281 2.81786 2.82389 2.84137 2.85356 2.86808 2.88989 2.90266 2.92856 2.94950 2.97479 2.98556 3.04885 3.07479 3.07691 3.13467 3.15734 3.16526 3.28573 3.33954 3.35037 3.40383 3.53548 3.54538 3.55707 3.61556 3.72399 3.75865 3.77838 3.78958 3.80239 3.81058 3.82194 3.82335 3.82632 3.85090 3.85693 3.93963 3.96378 4.11746 4.16627 4.22553 4.35147 4.79002 4.85400 4.87185 4.90362 5.08157 5.23469 5.73189 7.94005 17.33802 17.46862 17.49904 23.81667 23.85323 23.86851 23.90131 23.92900 23.94454 23.96090 23.96556 35.53165 35.59611 49.98356 189.10737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.191779 -0.422558 -0.089434 -0.007276 -0.207159 -0.330499 -0.294851 -0.338354 -0.370815 -0.307406 -0.251077 -0.644466 0.167579 0.166757 0.148693 0.170232 0.183475 0.180172 0.133880 0.148132 0.146312 0.134248 0.147673 0.152432 0.300484 0.206135 0.206443 0.162353 0.159126 0.157989 -0.00000 -2.81067973e-01 6.55661122e-01 -5.41675483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7144 1.6665 -1.3768 2.2767 -75.5152 -74.5524 -90.1576 -6.1504 -5.3834 -2.3040 4.5599 5.5226 -10.0825 -6.1504 -5.3834 -2.3040 21.2679 10.7380 -3.5053 -2.8313 -22.7351 16.5639 1.6795 7.8936 -4.2916 -0.3055 -3886.0473 -770.8217 -376.0285 -72.1314 -19.5504 -20.2010 -4.0931 -9.0456 -12.0957 -773.7287 -795.1297 -187.0053 6.0485 3.0772 -8.7275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -898.8382112 7.584E-9 1.264E-5 3.6196416,1.9918012,-5.6114429,-5.6036945,3.6895596,3.5836117 C01 [X(C8H18N2O1S1)] 0.3960452 -0.502193 -0.6270992 0.000009639 -0.000015106 0.000044415 -0.000009038 0.000004610 -0.000015653 -0.000014135 -0.000007200 0.000017888 -0.000009998 -0.000017836 -0.000000424 0.000025932 -0.000016511 -0.000009114 0.000007047 0.000026969 0.000007204 -0.000015232 -0.000016667 0.000015484 0.000002823 0.000001126 -0.000007466 0.000000840 0.000003578 -0.000001596 0.000000063 0.000002518 -0.000020403 0.000022917 0.000008484 -0.000030059 -0.000023923 -0.000025731 0.000003369 -0.000006037 0.000000019 0.000018483 -0.000010989 0.000007599 0.000004532 0.000000037 -0.000001969 -0.000002874 0.000008813 -0.000007370 0.000000919 0.000000883 0.000014823 -0.000009511 -0.000000131 0.000007681 0.000014888 -0.000002891 0.000007444 -0.000007449 0.000006235 -0.000006285 0.000005782 -0.000007099 -0.000006473 0.000007793 0.000000798 0.000002775 0.000000596 -0.000009834 -0.000003331 0.000015409 -0.000004717 0.000007237 0.000016071 0.000007933 0.000020696 0.000002713 -0.000006588 -0.000004938 -0.000012656 0.000002818 -0.000009795 -0.000009021 0.000012730 0.000006239 -0.000004545 -0.000001933 0.000011641 -0.000018017 0.000013034 0.000005771 -0.000026757 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3038,.2094,-1.3147;-1.2333,-.4215,1.0589;3.247,1.0625,.1203;-.2853,-1.4175,-.7644;2.1578,-1.1761,-.2748;2.0784,.2036,.3764;.8783,-1.9948,-.0825;2.9799,2.4027,.6533;4.4501,.5226,.7633;-1.1721,-.6073,-.1547;-3.5106,.93,-.1297;-4.4928,-.0843,.4405;2.3597,-1.0713,-1.3464;2.9784,-1.759,.1529;1.9226,.0804,1.4637;1.2019,.731,-.0084;.6319,-2.0876,.9752;1.0221,-3.0014,-.4784;2.804,2.3919,1.743;2.0973,2.8296,.1717;3.8295,3.0597,.4547;4.315,.3896,1.8511;5.2875,1.2058,.6068;4.7235,-.4413,.3331;-.2786,-1.4445,-1.7759;-2.9375,1.4266,.6535;-4.0237,1.6988,-.7113;-5.0825,-.5521,-.3515;-3.9734,-.8679,.9961;-5.181,.4198,1.1266; Gaussian 16 GINC-GARGANTA APULGAR Optimization prothiocarb CONF58 water EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3038,.2094,-1.3147;-1.2333,-.4215,1.0589;3.247,1.0625,.1203;-.2853,-1.4175,-.7644;2.1578,-1.1761,-.2748;2.0784,.2036,.3764;.8783,-1.9948,-.0825;2.9799,2.4027,.6533;4.4501,.5226,.7633;-1.1721,-.6073,-.1547;-3.5106,.93,-.1297;-4.4928,-.0843,.4405;2.3597,-1.0713,-1.3464;2.9784,-1.759,.1529;1.9226,.0804,1.4637;1.2019,.731,-.0084;.6319,-2.0876,.9752;1.0221,-3.0014,-.4784;2.804,2.3919,1.743;2.0973,2.8296,.1717;3.8295,3.0597,.4547;4.315,.3896,1.8511;5.2875,1.2058,.6068;4.7235,-.4413,.3331;-.2786,-1.4445,-1.7759;-2.9375,1.4266,.6535;-4.0237,1.6988,-.7113;-5.0825,-.5521,-.3515;-3.9734,-.8679,.9961;-5.181,.4198,1.1266; Optimization prothiocarb CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/water/CONF58/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8147 1.8385 1.2293 1.4728 1.4668 1.4671 1.4671 1.347 1.0119 1.5277 1.5311 1.0955 1.0936 1.1053 1.0929 1.09 1.0912 1.1039 1.0922 1.0922 1.1042 1.092 1.0903 1.5226 1.0902 1.092 1.0927 1.092 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 100.0074 108.975 111.0903 109.0514 123.2661 116.6671 118.2193 112.6996 109.8835 110.7138 109.1435 107.0329 107.178 114.2876 110.3555 107.076 109.0261 109.1208 106.6835 113.2071 107.7669 107.3957 110.8718 109.7314 107.6556 112.2551 110.1262 109.9894 108.0828 108.0164 108.2554 112.0677 109.6147 110.9837 108.0831 108.2309 107.7186 122.137 113.0747 124.7883 113.8105 107.2448 103.9497 111.9339 111.4291 107.9934 111.2185 111.2086 109.4803 108.5564 108.1847 108.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 -10.1919 169.7407 -76.7144 47.6518 161.8806 173.1227 -63.5859 52.1547 -66.7075 56.5839 172.3245 60.8048 -59.6693 -178.8994 -60.615 178.911 59.6808 -56.7692 -176.7718 64.3649 63.3553 -56.6473 -175.5106 -95.1652 27.8213 143.5518 69.0543 -167.9592 -52.2287 168.513 -11.5566 4.5231 -175.5465 -175.282 60.7118 -55.4532 -53.3245 -177.3307 66.5043 64.8743 -59.1319 -175.297 65.5709 -55.6814 -174.4715 -56.8036 -178.0559 63.154 -172.482 66.2657 -52.5244 -59.9728 61.1478 -179.4738 178.2232 -60.6562 58.7223 57.173 178.2936 -62.328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00210 0.00256 0.00267 0.00358 0.00422 0.00504 0.00571 0.00612 0.00680 0.01134 0.01898 0.03038 0.03668 0.03813 0.04113 0.04302 0.04435 0.04474 0.04479 0.04821 0.04888 0.05152 0.06123 0.06139 0.06179 0.06207 0.06880 0.07092 0.08339 0.08917 0.08978 0.10453 0.11400 0.11457 0.12162 0.12396 0.13050 0.13421 0.13589 0.13877 0.14091 0.15843 0.16170 0.16279 0.16632 0.16929 0.17303 0.18972 0.19504 0.19852 0.21268 0.21604 0.23000 0.23912 0.24731 0.27457 0.28037 0.29895 0.30190 0.30269 0.30368 0.30743 0.32692 0.32799 0.33138 0.33220 0.33403 0.33464 0.33568 0.33606 0.33662 0.33716 0.33839 0.34247 0.34401 0.34566 0.35057 0.35636 0.36510 0.36870 0.40153 0.45651 0.47469 0.73221 Angle between quadratic step and forces= 74.42 degrees. 1 2 3 0.00117561 0.00000127 0.00000000 0.00000073 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.42933 3.47419 2.32299 2.78324 2.77185 2.77244 2.77235 2.54548 1.91224 2.88695 2.89339 2.07026 2.06669 2.08879 2.06528 2.05984 2.06198 2.08612 2.06405 2.06404 2.08662 2.06358 2.06046 2.87737 2.06020 2.06362 2.06488 2.06361 2.06893 1.74546 1.90197 1.93889 1.90331 2.15140 2.03623 2.06332 1.96698 1.91783 1.93232 1.90491 1.86808 1.87061 1.99470 1.92607 1.86883 1.90286 1.90452 1.86198 1.97584 1.88089 1.87441 1.93508 1.91517 1.87894 1.95922 1.92207 1.91968 1.88640 1.88524 1.88941 1.95595 1.91314 1.93703 1.88641 1.88899 1.88004 2.13169 1.97353 2.17797 1.98637 1.87178 1.81426 1.95362 1.94480 1.88484 1.94113 1.94096 1.91079 1.89467 1.88818 1.88654 -0.17788 2.96253 -1.33892 0.83168 2.82535 3.02156 -1.10978 0.91027 -1.16427 0.98758 3.00763 1.06124 -1.04142 -3.12238 -1.05793 3.12259 1.04163 -0.99081 -3.08525 1.12338 1.10576 -0.98868 -3.06324 -1.66095 0.48557 2.50545 1.20522 -2.93144 -0.91156 2.94111 -0.20170 0.07894 -3.06386 -3.05925 1.05962 -0.96784 -0.93069 -3.09500 1.16072 1.13227 -1.03205 -3.05951 1.14443 -0.97182 -3.04510 -0.99141 -3.10766 1.10225 -3.01038 1.15656 -0.91672 -1.04672 1.06723 -3.13241 3.11058 -1.05865 1.02490 0.99786 3.11181 -1.08783 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00019 -0.00001 -0.00010 -0.00004 -0.00004 -0.00001 0.00006 0.00003 0.00005 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 0.00012 0.00005 0.00002 0.00004 -0.00014 -0.00019 -0.00030 -0.00016 0.00001 0.00002 -0.00004 0.00011 0.00008 0.00005 0.00003 0.00002 -0.00009 -0.00003 0.00002 -0.00020 -0.00007 0.00016 -0.00001 0.00008 0.00005 0.00003 -0.00000 0.00001 -0.00004 -0.00004 0.00004 0.00002 0.00001 -0.00000 -0.00005 -0.00003 0.00005 -0.00001 -0.00004 0.00005 0.00000 0.00007 0.00001 -0.00004 -0.00006 0.00002 -0.00004 -0.00004 -0.00012 0.00004 0.00007 0.00010 0.00045 0.00024 0.00003 0.00003 0.00009 0.00008 0.00002 0.00008 0.00017 0.00011 0.00017 0.00004 0.00007 0.00002 -0.00004 -0.00001 -0.00006 0.00009 0.00013 0.00006 0.00019 0.00023 0.00016 -0.00087 -0.00106 -0.00095 -0.00355 -0.00375 -0.00364 -0.00089 -0.00111 0.00182 0.00160 0.00031 0.00031 0.00035 0.00015 0.00015 0.00019 0.00026 0.00026 0.00030 0.00072 0.00096 0.00085 0.00085 0.00109 0.00097 0.00072 0.00096 0.00085 0.00010 0.00009 0.00011 0.00003 0.00002 0.00005 0.00007 0.00007 0.00009 -0.00027 -0.00019 -0.00001 -0.00010 -0.00004 -0.00004 -0.00001 0.00006 0.00003 0.00005 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 0.00012 0.00005 0.00002 0.00004 -0.00014 -0.00020 -0.00030 -0.00016 0.00001 0.00002 -0.00004 0.00011 0.00008 0.00005 0.00003 0.00002 -0.00009 -0.00003 0.00002 -0.00020 -0.00007 0.00016 -0.00001 0.00008 0.00005 0.00003 -0.00000 0.00001 -0.00004 -0.00004 0.00004 0.00002 0.00001 -0.00000 -0.00005 -0.00003 0.00005 -0.00001 -0.00004 0.00005 0.00000 0.00007 0.00001 -0.00004 -0.00006 0.00002 -0.00004 -0.00004 -0.00012 0.00004 0.00007 0.00010 0.00045 0.00024 0.00003 0.00003 0.00009 0.00008 0.00002 0.00008 0.00017 0.00011 0.00017 0.00004 0.00007 0.00002 -0.00004 -0.00001 -0.00006 0.00009 0.00013 0.00006 0.00019 0.00023 0.00016 -0.00087 -0.00106 -0.00095 -0.00355 -0.00375 -0.00364 -0.00089 -0.00111 0.00182 0.00160 0.00031 0.00031 0.00035 0.00015 0.00015 0.00019 0.00026 0.00026 0.00030 0.00072 0.00096 0.00085 0.00085 0.00109 0.00097 0.00072 0.00096 0.00085 0.00010 0.00009 0.00011 0.00003 0.00002 0.00005 0.00007 0.00007 0.00009 3.42906 3.47399 2.32298 2.78314 2.77181 2.77240 2.77234 2.54553 1.91226 2.88700 2.89341 2.07023 2.06664 2.08878 2.06526 2.05978 2.06195 2.08610 2.06402 2.06401 2.08660 2.06355 2.06044 2.87742 2.06019 2.06360 2.06484 2.06356 2.06888 1.74557 1.90202 1.93891 1.90334 2.15126 2.03603 2.06302 1.96682 1.91784 1.93234 1.90487 1.86819 1.87069 1.99474 1.92610 1.86885 1.90277 1.90448 1.86200 1.97564 1.88082 1.87456 1.93507 1.91525 1.87900 1.95925 1.92206 1.91969 1.88636 1.88521 1.88945 1.95597 1.91315 1.93703 1.88635 1.88895 1.88009 2.13168 1.97349 2.17802 1.98637 1.87185 1.81428 1.95357 1.94475 1.88486 1.94109 1.94092 1.91067 1.89471 1.88825 1.88664 -0.17743 2.96277 -1.33889 0.83172 2.82544 3.02164 -1.10976 0.91035 -1.16409 0.98769 3.00780 1.06128 -1.04135 -3.12237 -1.05797 3.12258 1.04156 -0.99072 -3.08512 1.12344 1.10595 -0.98845 -3.06308 -1.66182 0.48451 2.50450 1.20167 -2.93519 -0.91520 2.94022 -0.20281 0.08076 -3.06226 -3.05893 1.05993 -0.96749 -0.93053 -3.09486 1.16091 1.13253 -1.03179 -3.05921 1.14515 -0.97087 -3.04426 -0.99056 -3.10658 1.10322 -3.00966 1.15751 -0.91588 -1.04663 1.06732 -3.13230 3.11061 -1.05862 1.02494 0.99793 3.11188 -1.08774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.003789 0.001175 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.574198e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 835.8695508401 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0264520847 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.679118 0.000000 5.796396 4.812175 0.000000 2.650239 2.283641 4.405730 0.000000 4.786127 3.721332 2.520731 2.503377 0.000000 4.697082 3.438581 1.472829 3.084785 1.527707 0.000000 4.062336 2.870100 3.872891 1.467065 1.531118 2.546277 0.000000 6.049784 5.088381 1.466799 5.221561 3.787494 2.392827 4.929103 0.000000 7.073243 5.768914 1.467112 5.340559 3.036052 2.424196 4.450861 2.389306 0.000000 1.814725 1.229276 4.732036 1.347008 3.380271 3.391847 2.476824 5.191443 5.807582 0.000000 1.838460 2.902631 6.763578 4.039316 6.048830 5.658665 5.274447 6.701362 8.021028 2.798695 0.000000 2.821100 3.334651 7.830835 4.575121 6.777479 6.577721 5.724722 7.878465 8.969250 3.413920 1.522640 0.000000 4.836194 4.372374 2.737159 2.730300 1.095536 2.161606 2.155150 4.056139 3.370645 3.756144 6.320285 7.150041 0.000000 5.824955 4.510961 2.834521 3.407344 1.093646 2.170680 2.126353 4.191716 2.782814 4.318296 7.029829 7.661984 1.761810 0.000000 5.059464 3.221128 2.126866 3.476029 2.157926 1.105338 2.790691 2.677271 2.659810 3.559359 5.725436 6.498517 3.068316 2.493294 0.000000 3.777330 2.897903 2.075804 2.720192 2.149912 1.092897 2.746007 2.528500 3.345112 2.729135 4.718293 5.770219 2.525729 3.063092 1.763465 0.000000 4.374681 2.502407 4.182476 2.077586 2.172946 2.774926 1.090022 5.077337 4.629969 2.592743 5.242815 5.528223 3.067256 2.508036 2.569970 3.039252 0.000000 4.697914 3.755852 4.671670 2.073662 2.159403 3.481122 1.091154 5.858164 5.070633 3.263618 6.010278 6.306185 2.503595 2.401918 3.752372 3.766247 1.760747 0.000000 6.340500 4.968211 2.143982 5.508346 4.149663 2.680109 5.126781 1.103925 2.676559 5.329655 6.746761 7.814765 4.662174 4.448459 2.489525 2.896975 5.037172 6.098964 0.000000 5.333336 4.738178 2.108803 4.958938 4.031026 2.634103 4.982564 1.092250 3.347859 4.754755 5.928638 7.210578 4.194145 4.672531 3.042725 2.288729 5.193481 5.964896 1.777689 0.000000 6.990841 6.173837 2.107095 6.201858 4.611844 3.351167 5.877620 1.092246 2.630135 6.231672 7.665168 8.896342 4.740248 4.902638 3.678427 3.541389 6.081978 6.744601 1.776938 1.770151 0.000000 7.339062 5.662956 2.142174 5.591800 3.409360 2.685464 4.608085 2.696297 1.104190 5.926564 8.090452 8.932536 4.022599 3.047361 2.443173 3.642146 4.524203 5.269522 2.510756 3.700286 3.052090 0.000000 7.893745 6.735969 2.102499 6.310091 4.030545 3.369853 5.491766 2.599946 1.092000 6.752208 8.833155 9.866327 4.191928 3.785229 3.650104 4.158781 5.714585 6.088641 2.977466 3.605950 2.363407 1.777705 0.000000 7.247156 6.000939 2.118247 5.219727 2.737176 2.722987 4.167903 3.351343 1.090349 5.918042 8.360373 9.223808 2.967418 2.194112 3.065239 3.727308 4.456873 4.573061 3.701273 4.197875 3.615456 1.778033 1.762402 0.000000 2.655073 3.161343 4.723439 1.011913 2.874303 3.592158 2.123391 5.596374 5.716418 2.031608 4.335220 4.951935 2.698920 3.798353 4.203058 3.170022 2.968337 2.408204 6.050043 5.263688 6.491546 6.133463 6.609254 5.520455 0.000000 2.399350 2.546345 6.218097 4.139216 5.796389 5.170205 5.177681 5.997272 7.443501 2.811859 1.090213 2.178794 6.188614 6.737702 5.107721 4.249264 5.019315 6.047071 5.923104 5.248782 6.964069 7.423433 8.228003 7.891921 4.605952 0.000000 2.353806 3.926203 7.345720 4.867163 6.831317 6.376011 6.169913 7.169872 8.681196 3.709362 1.092019 2.173916 6.987410 7.857023 6.535134 5.360728 6.233398 6.899732 7.288447 6.286924 8.055078 8.821157 9.416873 9.065559 5.003916 1.765390 0.000000 3.037967 4.101529 8.497725 4.892106 7.267621 7.237343 6.138874 8.645381 9.657593 3.915816 2.171802 1.092689 7.526343 8.166401 7.264078 6.423274 6.064035 6.578908 8.674765 7.953647 9.649857 9.697991 10.561495 9.830541 5.089498 3.086550 2.513389 0.000000 3.047618 2.776887 7.525165 4.123499 6.269145 6.177030 5.096348 7.691685 8.540676 3.039706 2.171168 1.092014 6.755484 7.059235 5.990035 5.509023 4.764116 5.628605 7.557580 7.155777 8.752399 8.426689 9.498162 8.732564 4.654875 2.540743 3.083101 1.773676 0.000000 3.779296 4.036908 8.512227 5.560550 7.640035 7.301253 6.633902 8.411652 9.638550 4.332286 2.151497 1.094830 8.074764 8.501307 7.119703 6.490535 6.332472 7.263620 8.248005 7.726172 9.413301 9.523637 10.510809 9.973528 5.994520 2.504225 2.520558 1.771811 1.770214 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.461,-.1841,-1.0982;1.2001,.076,1.2513;-3.265,-.7053,-.3641;.544,1.5083,-.4019;-1.9493,1.4377,-.1894;-2.0606,-.0439,.166;-.6317,2.0606,.2799;-3.1743,-2.1451,-.0991;-4.4789,-.1775,.2687;1.2862,.5034,.1019;3.4661,-1.2496,.0129;4.4654,-.4791,.865;-2.0429,1.5689,-1.273;-2.7574,2.0089,.2761;-2.0127,-.1555,1.2647;-1.1969,-.5756,-.2412;-.4935,1.9155,1.3514;-.644,3.135,.0903;-3.1165,-2.3688,.9804;-2.2855,-2.5603,-.5794;-4.0514,-2.6552,-.5034;-4.4506,-.2774,1.368;-5.3507,-.7228,-.0989;-4.6196,.876,.0254;.6487,1.7353,-1.3825;2.7709,-1.827,.6228;3.97,-1.9386,-.668;5.1755,.0703,.242;3.9593,.2303,1.5231;5.0294,-1.1795,1.4894; 1.4681328 0.3274280 0.2978366 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.49D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.838211168870 -898.838211169 1 8.959687615207e+02 -3.784197448535e+03 1.153543772169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9291 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2650557415. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 72390 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.83D-14 1.08D-09 XBig12= 1.11D+02 3.30D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.08D-09 XBig12= 1.93D+01 5.27D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 3.24D-01 5.46D-02. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 9.88D-04 3.16D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 1.49D-06 8.07D-05. 67 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.85D-09 3.28D-06. 14 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 2.08D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 2.40D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 534 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.055 -21.936 188.857 -2.295 -5.498 192.588 196.311 -21.201 188.133 -4.854 -7.803 203.628 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8512.300S 2022-12-16T23:22:23.000 -88.85493 -19.11246 -14.34788 -14.30556 -10.30575 -10.20400 -10.19974 -10.18299 -10.17593 -10.17534 -10.16302 -10.15892 -7.94171 -5.90539 -5.90148 -5.89609 -1.06100 -0.93875 -0.91614 -0.80743 -0.77766 -0.72301 -0.69687 -0.68872 -0.63136 -0.60353 -0.59072 -0.57185 -0.50314 -0.48946 -0.47844 -0.46639 -0.46033 -0.44725 -0.44383 -0.42445 -0.41506 -0.40670 -0.39536 -0.38923 -0.38370 -0.38132 -0.35953 -0.35434 -0.35107 -0.33800 -0.33372 -0.33061 -0.28148 -0.27699 -0.24725 -0.22369 -0.00083 0.00312 0.00672 0.01974 0.02134 0.02960 0.03457 0.03737 0.04322 0.04576 0.05259 0.05575 0.06051 0.06151 0.07176 0.07656 0.08024 0.08256 0.08885 0.09431 0.09622 0.09815 0.10513 0.10804 0.11361 0.12007 0.12207 0.12508 0.12958 0.13453 0.14260 0.14709 0.15149 0.15580 0.15941 0.16552 0.17531 0.17724 0.18203 0.18323 0.18788 0.19532 0.19949 0.20322 0.21299 0.21615 0.21927 0.22295 0.22852 0.23486 0.23859 0.24006 0.24164 0.25016 0.25220 0.25630 0.26299 0.26402 0.27024 0.27732 0.27827 0.28404 0.28622 0.29070 0.29512 0.29614 0.29956 0.31606 0.32057 0.32429 0.32998 0.33596 0.34523 0.35089 0.35942 0.36179 0.36564 0.38344 0.39678 0.41024 0.42182 0.42755 0.44154 0.44646 0.45809 0.47073 0.48061 0.48693 0.51713 0.52192 0.53176 0.53836 0.54147 0.55105 0.56404 0.57334 0.58355 0.60660 0.61062 0.61595 0.62716 0.64027 0.64460 0.65347 0.66320 0.66842 0.67265 0.67691 0.68242 0.68558 0.68950 0.70450 0.70981 0.71751 0.72492 0.72991 0.74215 0.74461 0.74702 0.75555 0.76879 0.78281 0.79352 0.80479 0.82042 0.83020 0.84459 0.85890 0.87024 0.88920 0.90494 0.90756 0.91873 0.93725 0.94283 0.95925 0.97810 1.01418 1.02653 1.03435 1.04913 1.06439 1.07541 1.08424 1.10344 1.11402 1.15113 1.16920 1.17194 1.20686 1.22095 1.23931 1.25471 1.26860 1.27953 1.29735 1.32671 1.36365 1.36606 1.38785 1.41666 1.42523 1.46677 1.47296 1.47972 1.49173 1.51519 1.51863 1.53934 1.54501 1.54994 1.56332 1.56861 1.57159 1.58529 1.59252 1.59701 1.60761 1.61729 1.62998 1.64686 1.65428 1.66045 1.67567 1.68671 1.68821 1.70414 1.71273 1.72184 1.72499 1.73172 1.74336 1.75809 1.76355 1.76874 1.77522 1.82088 1.82531 1.84175 1.84563 1.86492 1.87370 1.88297 1.89741 1.90844 1.95715 1.98848 2.00273 2.01694 2.02090 2.03886 2.04872 2.05423 2.07825 2.08776 2.11134 2.11515 2.13981 2.15941 2.16877 2.17344 2.19862 2.21927 2.24580 2.29817 2.31645 2.32562 2.34100 2.35002 2.38900 2.40775 2.42134 2.44738 2.44949 2.46402 2.47392 2.50247 2.51516 2.52452 2.52879 2.54535 2.54965 2.56868 2.57418 2.58492 2.59506 2.60077 2.61370 2.62062 2.62723 2.64428 2.65321 2.65528 2.68056 2.69391 2.70801 2.71256 2.72713 2.74586 2.75225 2.77486 2.78744 2.79281 2.81786 2.82389 2.84137 2.85356 2.86808 2.88989 2.90266 2.92856 2.94950 2.97479 2.98556 3.04885 3.07479 3.07691 3.13467 3.15734 3.16526 3.28573 3.33954 3.35037 3.40383 3.53548 3.54538 3.55707 3.61556 3.72399 3.75865 3.77838 3.78958 3.80239 3.81058 3.82194 3.82335 3.82632 3.85090 3.85693 3.93963 3.96378 4.11746 4.16627 4.22553 4.35147 4.79002 4.85400 4.87185 4.90362 5.08157 5.23469 5.73189 7.94005 17.33802 17.46862 17.49904 23.81667 23.85323 23.86851 23.90131 23.92900 23.94454 23.96090 23.96556 35.53164 35.59611 49.98356 189.10737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.191778 -0.422558 -0.089435 -0.007276 -0.207159 -0.330499 -0.294850 -0.338354 -0.370814 -0.307407 -0.251077 -0.644466 0.167579 0.166757 0.148693 0.170232 0.183475 0.180172 0.133880 0.148132 0.146312 0.134248 0.147673 0.152431 0.300484 0.206135 0.206444 0.162353 0.159126 0.157989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.191778 -0.422558 -0.089435 0.293209 0.127177 -0.011573 0.068797 0.089970 0.063538 -0.307407 0.161502 -0.164998 0.00000 -2.81067951e-01 6.55662968e-01 -5.41673998e-01 2.06054959e+02 -2.19364775e+01 1.88856987e+02 -2.29482088e+00 -5.49811109e+00 1.92587614e+02 -0.0025 -0.0013 0.0004 3.4907 7.7950 14.0663 27.6729 34.7291 39.4768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5699 34.2756 39.0002 67.3682 96.4356 112.9799 144.7428 164.0220 197.0669 249.5182 264.1008 281.7750 289.3708 312.9452 353.5757 385.3468 422.2531 435.3116 455.4901 473.0391 491.4792 540.6067 648.8912 682.1536 768.6482 774.8899 810.0644 858.9265 904.7261 956.3471 978.7669 1032.6287 1041.1227 1055.9907 1067.1684 1077.9785 1085.7460 1121.6548 1125.1901 1182.7965 1197.0910 1211.2229 1260.0169 1280.0958 1280.8426 1303.2169 1307.1506 1345.6511 1365.7974 1395.8550 1404.2499 1434.5012 1444.7096 1449.4964 1466.4534 1470.2151 1472.8553 1479.2337 1479.9532 1480.7016 1485.2266 1491.9863 1496.5466 1502.0160 1524.9449 1641.1335 2916.6370 2931.1829 2937.2208 3026.9963 3027.8040 3060.2914 3063.5313 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geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3038,.2094,-1.3147;-1.2333,-.4215,1.0589;3.247,1.0625,.1203;-.2853,-1.4175,-.7644;2.1578,-1.1761,-.2748;2.0784,.2036,.3764;.8783,-1.9948,-.0825;2.9799,2.4027,.6533;4.4501,.5226,.7633;-1.1721,-.6073,-.1547;-3.5106,.93,-.1297;-4.4928,-.0843,.4405;2.3597,-1.0713,-1.3464;2.9784,-1.759,.1529;1.9226,.0804,1.4637;1.2019,.731,-.0084;.6319,-2.0876,.9752;1.0221,-3.0014,-.4784;2.804,2.3919,1.743;2.0973,2.8296,.1717;3.8295,3.0597,.4547;4.315,.3896,1.8511;5.2875,1.2058,.6068;4.7235,-.4413,.3331;-.2786,-1.4445,-1.7759;-2.9375,1.4266,.6535;-4.0237,1.6988,-.7113;-5.0825,-.5521,-.3515;-3.9734,-.8679,.9961;-5.181,.4198,1.1266; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/water/CONF58 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prothiocarb CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 835.8695508401 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0264520847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.679118 0.000000 5.796396 4.812175 0.000000 2.650239 2.283641 4.405730 0.000000 4.786127 3.721332 2.520731 2.503377 0.000000 4.697082 3.438581 1.472829 3.084785 1.527707 0.000000 4.062336 2.870100 3.872891 1.467065 1.531118 2.546277 0.000000 6.049784 5.088381 1.466799 5.221561 3.787494 2.392827 4.929103 0.000000 7.073243 5.768914 1.467112 5.340559 3.036052 2.424196 4.450861 2.389306 0.000000 1.814725 1.229276 4.732036 1.347008 3.380271 3.391847 2.476824 5.191443 5.807582 0.000000 1.838460 2.902631 6.763578 4.039316 6.048830 5.658665 5.274447 6.701362 8.021028 2.798695 0.000000 2.821100 3.334651 7.830835 4.575121 6.777479 6.577721 5.724722 7.878465 8.969250 3.413920 1.522640 0.000000 4.836194 4.372374 2.737159 2.730300 1.095536 2.161606 2.155150 4.056139 3.370645 3.756144 6.320285 7.150041 0.000000 5.824955 4.510961 2.834521 3.407344 1.093646 2.170680 2.126353 4.191716 2.782814 4.318296 7.029829 7.661984 1.761810 0.000000 5.059464 3.221128 2.126866 3.476029 2.157926 1.105338 2.790691 2.677271 2.659810 3.559359 5.725436 6.498517 3.068316 2.493294 0.000000 3.777330 2.897903 2.075804 2.720192 2.149912 1.092897 2.746007 2.528500 3.345112 2.729135 4.718293 5.770219 2.525729 3.063092 1.763465 0.000000 4.374681 2.502407 4.182476 2.077586 2.172946 2.774926 1.090022 5.077337 4.629969 2.592743 5.242815 5.528223 3.067256 2.508036 2.569970 3.039252 0.000000 4.697914 3.755852 4.671670 2.073662 2.159403 3.481122 1.091154 5.858164 5.070633 3.263618 6.010278 6.306185 2.503595 2.401918 3.752372 3.766247 1.760747 0.000000 6.340500 4.968211 2.143982 5.508346 4.149663 2.680109 5.126781 1.103925 2.676559 5.329655 6.746761 7.814765 4.662174 4.448459 2.489525 2.896975 5.037172 6.098964 0.000000 5.333336 4.738178 2.108803 4.958938 4.031026 2.634103 4.982564 1.092250 3.347859 4.754755 5.928638 7.210578 4.194145 4.672531 3.042725 2.288729 5.193481 5.964896 1.777689 0.000000 6.990841 6.173837 2.107095 6.201858 4.611844 3.351167 5.877620 1.092246 2.630135 6.231672 7.665168 8.896342 4.740248 4.902638 3.678427 3.541389 6.081978 6.744601 1.776938 1.770151 0.000000 7.339062 5.662956 2.142174 5.591800 3.409360 2.685464 4.608085 2.696297 1.104190 5.926564 8.090452 8.932536 4.022599 3.047361 2.443173 3.642146 4.524203 5.269522 2.510756 3.700286 3.052090 0.000000 7.893745 6.735969 2.102499 6.310091 4.030545 3.369853 5.491766 2.599946 1.092000 6.752208 8.833155 9.866327 4.191928 3.785229 3.650104 4.158781 5.714585 6.088641 2.977466 3.605950 2.363407 1.777705 0.000000 7.247156 6.000939 2.118247 5.219727 2.737176 2.722987 4.167903 3.351343 1.090349 5.918042 8.360373 9.223808 2.967418 2.194112 3.065239 3.727308 4.456873 4.573061 3.701273 4.197875 3.615456 1.778033 1.762402 0.000000 2.655073 3.161343 4.723439 1.011913 2.874303 3.592158 2.123391 5.596374 5.716418 2.031608 4.335220 4.951935 2.698920 3.798353 4.203058 3.170022 2.968337 2.408204 6.050043 5.263688 6.491546 6.133463 6.609254 5.520455 0.000000 2.399350 2.546345 6.218097 4.139216 5.796389 5.170205 5.177681 5.997272 7.443501 2.811859 1.090213 2.178794 6.188614 6.737702 5.107721 4.249264 5.019315 6.047071 5.923104 5.248782 6.964069 7.423433 8.228003 7.891921 4.605952 0.000000 2.353806 3.926203 7.345720 4.867163 6.831317 6.376011 6.169913 7.169872 8.681196 3.709362 1.092019 2.173916 6.987410 7.857023 6.535134 5.360728 6.233398 6.899732 7.288447 6.286924 8.055078 8.821157 9.416873 9.065559 5.003916 1.765390 0.000000 3.037967 4.101529 8.497725 4.892106 7.267621 7.237343 6.138874 8.645381 9.657593 3.915816 2.171802 1.092689 7.526343 8.166401 7.264078 6.423274 6.064035 6.578908 8.674765 7.953647 9.649857 9.697991 10.561495 9.830541 5.089498 3.086550 2.513389 0.000000 3.047618 2.776887 7.525165 4.123499 6.269145 6.177030 5.096348 7.691685 8.540676 3.039706 2.171168 1.092014 6.755484 7.059235 5.990035 5.509023 4.764116 5.628605 7.557580 7.155777 8.752399 8.426689 9.498162 8.732564 4.654875 2.540743 3.083101 1.773676 0.000000 3.779296 4.036908 8.512227 5.560550 7.640035 7.301253 6.633902 8.411652 9.638550 4.332286 2.151497 1.094830 8.074764 8.501307 7.119703 6.490535 6.332472 7.263620 8.248005 7.726172 9.413301 9.523637 10.510809 9.973528 5.994520 2.504225 2.520558 1.771811 1.770214 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.461,-.1841,-1.0982;1.2001,.076,1.2513;-3.265,-.7053,-.3641;.544,1.5083,-.4019;-1.9493,1.4377,-.1894;-2.0606,-.0439,.166;-.6317,2.0606,.2799;-3.1743,-2.1451,-.0991;-4.4789,-.1775,.2687;1.2862,.5034,.1019;3.4661,-1.2496,.0129;4.4654,-.4791,.865;-2.0429,1.5689,-1.273;-2.7574,2.0089,.2761;-2.0127,-.1555,1.2647;-1.1969,-.5756,-.2412;-.4935,1.9155,1.3514;-.644,3.135,.0903;-3.1165,-2.3688,.9804;-2.2855,-2.5603,-.5794;-4.0514,-2.6552,-.5034;-4.4506,-.2774,1.368;-5.3507,-.7228,-.0989;-4.6196,.876,.0254;.6487,1.7353,-1.3825;2.7709,-1.827,.6228;3.97,-1.9386,-.668;5.1755,.0703,.242;3.9593,.2303,1.5231;5.0294,-1.1795,1.4894; 1.4681328 0.3274280 0.2978366 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.49D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.838211168882 -898.838211169 1 8.959687603682e+02 -3.784197448612e+03 1.153543773399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT152.600S 2022-12-16T23:22:47.000 -88.85493 -19.11246 -14.34788 -14.30556 -10.30575 -10.20400 -10.19974 -10.18299 -10.17593 -10.17534 -10.16302 -10.15892 -7.94171 -5.90539 -5.90148 -5.89609 -1.06100 -0.93875 -0.91614 -0.80743 -0.77766 -0.72301 -0.69687 -0.68872 -0.63136 -0.60353 -0.59072 -0.57185 -0.50314 -0.48946 -0.47844 -0.46639 -0.46033 -0.44725 -0.44383 -0.42445 -0.41506 -0.40670 -0.39536 -0.38923 -0.38370 -0.38132 -0.35953 -0.35434 -0.35107 -0.33800 -0.33372 -0.33061 -0.28148 -0.27699 -0.24725 -0.22369 -0.00083 0.00312 0.00672 0.01974 0.02134 0.02960 0.03457 0.03737 0.04322 0.04576 0.05259 0.05575 0.06051 0.06151 0.07176 0.07656 0.08024 0.08256 0.08885 0.09431 0.09622 0.09815 0.10513 0.10804 0.11361 0.12007 0.12207 0.12508 0.12958 0.13453 0.14260 0.14709 0.15149 0.15580 0.15941 0.16552 0.17531 0.17724 0.18203 0.18323 0.18788 0.19532 0.19949 0.20322 0.21299 0.21615 0.21927 0.22295 0.22852 0.23486 0.23859 0.24006 0.24164 0.25016 0.25220 0.25630 0.26299 0.26402 0.27024 0.27732 0.27827 0.28404 0.28622 0.29070 0.29512 0.29614 0.29956 0.31606 0.32057 0.32429 0.32998 0.33596 0.34523 0.35089 0.35942 0.36179 0.36564 0.38344 0.39678 0.41024 0.42182 0.42755 0.44154 0.44646 0.45809 0.47073 0.48061 0.48693 0.51713 0.52192 0.53176 0.53836 0.54147 0.55105 0.56404 0.57334 0.58355 0.60660 0.61062 0.61595 0.62716 0.64027 0.64460 0.65347 0.66320 0.66842 0.67265 0.67691 0.68242 0.68558 0.68950 0.70450 0.70981 0.71751 0.72492 0.72991 0.74215 0.74461 0.74702 0.75555 0.76879 0.78281 0.79352 0.80479 0.82042 0.83020 0.84459 0.85890 0.87024 0.88920 0.90494 0.90756 0.91873 0.93725 0.94283 0.95925 0.97810 1.01418 1.02653 1.03435 1.04913 1.06439 1.07541 1.08424 1.10344 1.11402 1.15113 1.16920 1.17194 1.20686 1.22095 1.23931 1.25471 1.26860 1.27953 1.29735 1.32671 1.36365 1.36606 1.38785 1.41666 1.42523 1.46677 1.47296 1.47972 1.49173 1.51519 1.51863 1.53934 1.54501 1.54994 1.56332 1.56861 1.57159 1.58529 1.59252 1.59701 1.60761 1.61729 1.62998 1.64686 1.65428 1.66045 1.67567 1.68671 1.68821 1.70414 1.71273 1.72184 1.72499 1.73172 1.74336 1.75809 1.76355 1.76874 1.77522 1.82088 1.82531 1.84175 1.84563 1.86492 1.87370 1.88297 1.89741 1.90844 1.95715 1.98848 2.00273 2.01694 2.02090 2.03886 2.04872 2.05423 2.07825 2.08776 2.11134 2.11515 2.13981 2.15941 2.16877 2.17344 2.19862 2.21927 2.24580 2.29817 2.31645 2.32562 2.34100 2.35002 2.38900 2.40775 2.42134 2.44738 2.44949 2.46402 2.47392 2.50247 2.51516 2.52452 2.52879 2.54535 2.54965 2.56868 2.57418 2.58492 2.59506 2.60077 2.61370 2.62062 2.62723 2.64428 2.65321 2.65528 2.68056 2.69391 2.70801 2.71256 2.72713 2.74586 2.75225 2.77486 2.78744 2.79281 2.81786 2.82389 2.84137 2.85356 2.86808 2.88989 2.90266 2.92856 2.94950 2.97479 2.98556 3.04885 3.07479 3.07691 3.13467 3.15734 3.16526 3.28573 3.33954 3.35037 3.40383 3.53548 3.54538 3.55707 3.61556 3.72399 3.75865 3.77838 3.78958 3.80239 3.81058 3.82194 3.82335 3.82632 3.85090 3.85693 3.93963 3.96378 4.11746 4.16627 4.22553 4.35147 4.79002 4.85400 4.87185 4.90362 5.08157 5.23469 5.73189 7.94005 17.33802 17.46862 17.49904 23.81667 23.85323 23.86851 23.90131 23.92900 23.94454 23.96090 23.96556 35.53165 35.59611 49.98356 189.10737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.191779 -0.422558 -0.089434 -0.007277 -0.207159 -0.330499 -0.294851 -0.338354 -0.370815 -0.307406 -0.251077 -0.644466 0.167579 0.166757 0.148693 0.170232 0.183475 0.180173 0.133880 0.148131 0.146312 0.134248 0.147673 0.152432 0.300485 0.206135 0.206443 0.162353 0.159126 0.157989 -0.00000 -0.7144 1.6665 -1.3768 2.2767 -75.5152 -74.5524 -90.1576 -6.1504 -5.3834 -2.3040 4.5599 5.5226 -10.0825 -6.1504 -5.3834 -2.3040 21.2679 10.7381 -3.5053 -2.8313 -22.7351 16.5639 1.6795 7.8936 -4.2916 -0.3055 -3886.0476 -770.8217 -376.0285 -72.1314 -19.5503 -20.2010 -4.0931 -9.0456 -12.0957 -773.7288 -795.1297 -187.0053 6.0485 3.0772 -8.7275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA APULGAR 2022-12-16T00:00:00.000 0 Wavefunction prothiocarb CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8382112 RMSD=5.626e-09 Dipole=0.3960444,-0.5021926,-0.6270999 Quadrupole=3.6196448,1.9917978,-5.6114427,-5.6036927,3.6895586,3.5836098 PG=C01 [X(C8H18N2O1S1)] 0 -2.3037535787 0.2094191965 -1.3146813536 0 -1.2333422696 -0.421474622 1.058895083 0 3.247033204 1.0625397777 0.120297018 0 -0.2853041856 -1.4174690485 -0.7643532109 0 2.1578419666 -1.1761352943 -0.2747721674 0 2.0783539218 0.2035656698 0.3763762969 0 0.8783405219 -1.9948187344 -0.0825340254 0 2.9798570121 2.4027128177 0.6532630054 0 4.4501231191 0.5225528537 0.7632642283 0 -1.1720523312 -0.6072545832 -0.1547142536 0 -3.5106230691 0.9300005695 -0.1297071914 0 -4.4927537113 -0.0842603119 0.4404922564 0 2.3596689754 -1.0713061759 -1.3464420148 0 2.9784205483 -1.759036295 0.152941063 0 1.9225864237 0.0804084048 1.4637316893 0 1.2019118398 0.7310497146 -0.0083765152 0 0.6318948048 -2.0875858487 0.9752027473 0 1.0221166719 -3.0014302771 -0.4783608085 0 2.8040082363 2.3918625221 1.7430385333 0 2.0973444566 2.8296344043 0.1716828698 0 3.8295093776 3.0597241246 0.4546999903 0 4.3149713216 0.3895590636 1.8510518949 0 5.28745331 1.2058186798 0.606772044 0 4.7235144872 -0.4413466145 0.3331286082 0 -0.2786021058 -1.4445061012 -1.7758825837 0 -2.9374529142 1.4266391768 0.6534855401 0 -4.0236778137 1.6987820467 -0.7113052286 0 -5.0825321285 -0.5521045802 -0.3515004028 0 -3.9733936938 -0.8678803328 0.9960987761 0 -5.1810271203 0.4198450856 1.1266490891 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3038,.2094,-1.3147;-1.2333,-.4215,1.0589;3.247,1.0625,.1203;-.2853,-1.4175,-.7644;2.1578,-1.1761,-.2748;2.0784,.2036,.3764;.8783,-1.9948,-.0825;2.9799,2.4027,.6533;4.4501,.5226,.7633;-1.1721,-.6073,-.1547;-3.5106,.93,-.1297;-4.4928,-.0843,.4405;2.3597,-1.0713,-1.3464;2.9784,-1.759,.1529;1.9226,.0804,1.4637;1.2019,.731,-.0084;.6319,-2.0876,.9752;1.0221,-3.0014,-.4784;2.804,2.3919,1.743;2.0973,2.8296,.1717;3.8295,3.0597,.4547;4.315,.3896,1.8511;5.2875,1.2058,.6068;4.7235,-.4413,.3331;-.2786,-1.4445,-1.7759;-2.9375,1.4266,.6535;-4.0237,1.6988,-.7113;-5.0825,-.5521,-.3515;-3.9734,-.8679,.9961;-5.181,.4198,1.1266; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/water/CONF58 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prothiocarb CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 835.8695508401 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0264520847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.679118 0.000000 5.796396 4.812175 0.000000 2.650239 2.283641 4.405730 0.000000 4.786127 3.721332 2.520731 2.503377 0.000000 4.697082 3.438581 1.472829 3.084785 1.527707 0.000000 4.062336 2.870100 3.872891 1.467065 1.531118 2.546277 0.000000 6.049784 5.088381 1.466799 5.221561 3.787494 2.392827 4.929103 0.000000 7.073243 5.768914 1.467112 5.340559 3.036052 2.424196 4.450861 2.389306 0.000000 1.814725 1.229276 4.732036 1.347008 3.380271 3.391847 2.476824 5.191443 5.807582 0.000000 1.838460 2.902631 6.763578 4.039316 6.048830 5.658665 5.274447 6.701362 8.021028 2.798695 0.000000 2.821100 3.334651 7.830835 4.575121 6.777479 6.577721 5.724722 7.878465 8.969250 3.413920 1.522640 0.000000 4.836194 4.372374 2.737159 2.730300 1.095536 2.161606 2.155150 4.056139 3.370645 3.756144 6.320285 7.150041 0.000000 5.824955 4.510961 2.834521 3.407344 1.093646 2.170680 2.126353 4.191716 2.782814 4.318296 7.029829 7.661984 1.761810 0.000000 5.059464 3.221128 2.126866 3.476029 2.157926 1.105338 2.790691 2.677271 2.659810 3.559359 5.725436 6.498517 3.068316 2.493294 0.000000 3.777330 2.897903 2.075804 2.720192 2.149912 1.092897 2.746007 2.528500 3.345112 2.729135 4.718293 5.770219 2.525729 3.063092 1.763465 0.000000 4.374681 2.502407 4.182476 2.077586 2.172946 2.774926 1.090022 5.077337 4.629969 2.592743 5.242815 5.528223 3.067256 2.508036 2.569970 3.039252 0.000000 4.697914 3.755852 4.671670 2.073662 2.159403 3.481122 1.091154 5.858164 5.070633 3.263618 6.010278 6.306185 2.503595 2.401918 3.752372 3.766247 1.760747 0.000000 6.340500 4.968211 2.143982 5.508346 4.149663 2.680109 5.126781 1.103925 2.676559 5.329655 6.746761 7.814765 4.662174 4.448459 2.489525 2.896975 5.037172 6.098964 0.000000 5.333336 4.738178 2.108803 4.958938 4.031026 2.634103 4.982564 1.092250 3.347859 4.754755 5.928638 7.210578 4.194145 4.672531 3.042725 2.288729 5.193481 5.964896 1.777689 0.000000 6.990841 6.173837 2.107095 6.201858 4.611844 3.351167 5.877620 1.092246 2.630135 6.231672 7.665168 8.896342 4.740248 4.902638 3.678427 3.541389 6.081978 6.744601 1.776938 1.770151 0.000000 7.339062 5.662956 2.142174 5.591800 3.409360 2.685464 4.608085 2.696297 1.104190 5.926564 8.090452 8.932536 4.022599 3.047361 2.443173 3.642146 4.524203 5.269522 2.510756 3.700286 3.052090 0.000000 7.893745 6.735969 2.102499 6.310091 4.030545 3.369853 5.491766 2.599946 1.092000 6.752208 8.833155 9.866327 4.191928 3.785229 3.650104 4.158781 5.714585 6.088641 2.977466 3.605950 2.363407 1.777705 0.000000 7.247156 6.000939 2.118247 5.219727 2.737176 2.722987 4.167903 3.351343 1.090349 5.918042 8.360373 9.223808 2.967418 2.194112 3.065239 3.727308 4.456873 4.573061 3.701273 4.197875 3.615456 1.778033 1.762402 0.000000 2.655073 3.161343 4.723439 1.011913 2.874303 3.592158 2.123391 5.596374 5.716418 2.031608 4.335220 4.951935 2.698920 3.798353 4.203058 3.170022 2.968337 2.408204 6.050043 5.263688 6.491546 6.133463 6.609254 5.520455 0.000000 2.399350 2.546345 6.218097 4.139216 5.796389 5.170205 5.177681 5.997272 7.443501 2.811859 1.090213 2.178794 6.188614 6.737702 5.107721 4.249264 5.019315 6.047071 5.923104 5.248782 6.964069 7.423433 8.228003 7.891921 4.605952 0.000000 2.353806 3.926203 7.345720 4.867163 6.831317 6.376011 6.169913 7.169872 8.681196 3.709362 1.092019 2.173916 6.987410 7.857023 6.535134 5.360728 6.233398 6.899732 7.288447 6.286924 8.055078 8.821157 9.416873 9.065559 5.003916 1.765390 0.000000 3.037967 4.101529 8.497725 4.892106 7.267621 7.237343 6.138874 8.645381 9.657593 3.915816 2.171802 1.092689 7.526343 8.166401 7.264078 6.423274 6.064035 6.578908 8.674765 7.953647 9.649857 9.697991 10.561495 9.830541 5.089498 3.086550 2.513389 0.000000 3.047618 2.776887 7.525165 4.123499 6.269145 6.177030 5.096348 7.691685 8.540676 3.039706 2.171168 1.092014 6.755484 7.059235 5.990035 5.509023 4.764116 5.628605 7.557580 7.155777 8.752399 8.426689 9.498162 8.732564 4.654875 2.540743 3.083101 1.773676 0.000000 3.779296 4.036908 8.512227 5.560550 7.640035 7.301253 6.633902 8.411652 9.638550 4.332286 2.151497 1.094830 8.074764 8.501307 7.119703 6.490535 6.332472 7.263620 8.248005 7.726172 9.413301 9.523637 10.510809 9.973528 5.994520 2.504225 2.520558 1.771811 1.770214 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.461,-.1841,-1.0982;1.2001,.076,1.2513;-3.265,-.7053,-.3641;.544,1.5083,-.4019;-1.9493,1.4377,-.1894;-2.0606,-.0439,.166;-.6317,2.0606,.2799;-3.1743,-2.1451,-.0991;-4.4789,-.1775,.2687;1.2862,.5034,.1019;3.4661,-1.2496,.0129;4.4654,-.4791,.865;-2.0429,1.5689,-1.273;-2.7574,2.0089,.2761;-2.0127,-.1555,1.2647;-1.1969,-.5756,-.2412;-.4935,1.9155,1.3514;-.644,3.135,.0903;-3.1165,-2.3688,.9804;-2.2855,-2.5603,-.5794;-4.0514,-2.6552,-.5034;-4.4506,-.2774,1.368;-5.3507,-.7228,-.0989;-4.6196,.876,.0254;.6487,1.7353,-1.3825;2.7709,-1.827,.6228;3.97,-1.9386,-.668;5.1755,.0703,.242;3.9593,.2303,1.5231;5.0294,-1.1795,1.4894; 1.4681328 0.3274280 0.2978366 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.49D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.838211168881 -898.838211169 1 8.959687603682e+02 -3.784197448612e+03 1.153543773399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.4685 226.72 0.0050 0.000 52 53 0.62635 52 54 -0.14572 52 55 -0.25771 52 56 -0.12051 -898.637248043 2 Singlet-A 5.5661 222.75 0.0082 0.000 51 53 0.57687 51 54 0.22794 51 55 0.27125 51 58 0.10948 3 Singlet-A 5.6033 221.27 0.0014 0.000 52 53 0.19793 52 54 -0.32421 52 55 0.52921 52 56 0.21962 52 57 0.12186 4 Singlet-A 5.6676 218.76 0.0080 0.000 52 53 0.24509 52 54 0.59074 52 55 0.27385 5 Singlet-A 5.8721 211.14 0.1391 0.000 49 53 0.18548 51 53 -0.28791 51 54 0.57302 51 55 0.12712 6 Singlet-A 5.9345 208.92 0.0123 0.000 52 54 0.11899 52 55 -0.24079 52 56 0.59448 52 57 0.20813 7 Singlet-A 5.9846 207.17 0.0149 0.000 52 56 -0.22278 52 57 0.62558 52 58 0.16681 52 61 0.12011 8 Singlet-A 6.0408 205.25 0.0301 0.000 51 53 -0.17526 51 54 -0.26015 51 55 0.59358 51 56 -0.16385 9 Singlet-A 6.0888 203.63 0.0173 0.000 49 53 0.36232 49 54 -0.35316 50 53 0.27663 50 54 -0.29608 51 53 0.12214 51 54 -0.10858 10 Singlet-A 6.2105 199.64 0.0753 0.000 52 58 0.54027 52 59 -0.26469 52 60 -0.23770 52 61 -0.18775 52 62 -0.12307 PT3509.100S 2022-12-16T23:31:22.000 -88.85493 -19.11246 -14.34788 -14.30556 -10.30575 -10.20400 -10.19974 -10.18299 -10.17593 -10.17534 -10.16302 -10.15892 -7.94171 -5.90539 -5.90148 -5.89609 -1.06100 -0.93875 -0.91614 -0.80743 -0.77766 -0.72301 -0.69687 -0.68872 -0.63136 -0.60353 -0.59072 -0.57185 -0.50314 -0.48946 -0.47844 -0.46639 -0.46033 -0.44725 -0.44383 -0.42445 -0.41506 -0.40670 -0.39536 -0.38923 -0.38370 -0.38132 -0.35953 -0.35434 -0.35107 -0.33800 -0.33372 -0.33061 -0.28148 -0.27699 -0.24725 -0.22369 -0.00083 0.00312 0.00672 0.01974 0.02134 0.02960 0.03457 0.03737 0.04322 0.04576 0.05259 0.05575 0.06051 0.06151 0.07176 0.07656 0.08024 0.08256 0.08885 0.09431 0.09622 0.09815 0.10513 0.10804 0.11361 0.12007 0.12207 0.12508 0.12958 0.13453 0.14260 0.14709 0.15149 0.15580 0.15941 0.16552 0.17531 0.17724 0.18203 0.18323 0.18788 0.19532 0.19949 0.20322 0.21299 0.21615 0.21927 0.22295 0.22852 0.23486 0.23859 0.24006 0.24164 0.25016 0.25220 0.25630 0.26299 0.26402 0.27024 0.27732 0.27827 0.28404 0.28622 0.29070 0.29512 0.29614 0.29956 0.31606 0.32057 0.32429 0.32998 0.33596 0.34523 0.35089 0.35942 0.36179 0.36564 0.38344 0.39678 0.41024 0.42182 0.42755 0.44154 0.44646 0.45809 0.47073 0.48061 0.48693 0.51713 0.52192 0.53176 0.53836 0.54147 0.55105 0.56404 0.57334 0.58355 0.60660 0.61062 0.61595 0.62716 0.64027 0.64460 0.65347 0.66320 0.66842 0.67265 0.67691 0.68242 0.68558 0.68950 0.70450 0.70981 0.71751 0.72492 0.72991 0.74215 0.74461 0.74702 0.75555 0.76879 0.78281 0.79352 0.80479 0.82042 0.83020 0.84459 0.85890 0.87024 0.88920 0.90494 0.90756 0.91873 0.93725 0.94283 0.95925 0.97810 1.01418 1.02653 1.03435 1.04913 1.06439 1.07541 1.08424 1.10344 1.11402 1.15113 1.16920 1.17194 1.20686 1.22095 1.23931 1.25471 1.26860 1.27953 1.29735 1.32671 1.36365 1.36606 1.38785 1.41666 1.42523 1.46677 1.47296 1.47972 1.49173 1.51519 1.51863 1.53934 1.54501 1.54994 1.56332 1.56861 1.57159 1.58529 1.59252 1.59701 1.60761 1.61729 1.62998 1.64686 1.65428 1.66045 1.67567 1.68671 1.68821 1.70414 1.71273 1.72184 1.72499 1.73172 1.74336 1.75809 1.76355 1.76874 1.77522 1.82088 1.82531 1.84175 1.84563 1.86492 1.87370 1.88297 1.89741 1.90844 1.95715 1.98848 2.00273 2.01694 2.02090 2.03886 2.04872 2.05423 2.07825 2.08776 2.11134 2.11515 2.13981 2.15941 2.16877 2.17344 2.19862 2.21927 2.24580 2.29817 2.31645 2.32562 2.34100 2.35002 2.38900 2.40775 2.42134 2.44738 2.44949 2.46402 2.47392 2.50247 2.51516 2.52452 2.52879 2.54535 2.54965 2.56868 2.57418 2.58492 2.59506 2.60077 2.61370 2.62062 2.62723 2.64428 2.65321 2.65528 2.68056 2.69391 2.70801 2.71256 2.72713 2.74586 2.75225 2.77486 2.78744 2.79281 2.81786 2.82389 2.84137 2.85356 2.86808 2.88989 2.90266 2.92856 2.94950 2.97479 2.98556 3.04885 3.07479 3.07691 3.13467 3.15734 3.16526 3.28573 3.33954 3.35037 3.40383 3.53548 3.54538 3.55707 3.61556 3.72399 3.75865 3.77838 3.78958 3.80239 3.81058 3.82194 3.82335 3.82632 3.85090 3.85693 3.93963 3.96378 4.11746 4.16627 4.22553 4.35147 4.79002 4.85400 4.87185 4.90362 5.08157 5.23469 5.73189 7.94005 17.33802 17.46862 17.49904 23.81667 23.85323 23.86851 23.90131 23.92900 23.94454 23.96090 23.96556 35.53165 35.59611 49.98356 189.10737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.191779 -0.422558 -0.089434 -0.007277 -0.207159 -0.330499 -0.294851 -0.338354 -0.370815 -0.307406 -0.251077 -0.644466 0.167579 0.166757 0.148693 0.170232 0.183475 0.180173 0.133880 0.148131 0.146312 0.134248 0.147673 0.152432 0.300485 0.206135 0.206443 0.162353 0.159126 0.157989 0.00000 -0.7144 1.6665 -1.3768 2.2767 -75.5152 -74.5524 -90.1576 -6.1504 -5.3834 -2.3040 4.5599 5.5226 -10.0825 -6.1504 -5.3834 -2.3040 21.2679 10.7381 -3.5053 -2.8313 -22.7351 16.5639 1.6795 7.8936 -4.2916 -0.3055 -3886.0476 -770.8217 -376.0285 -72.1314 -19.5503 -20.2010 -4.0931 -9.0456 -12.0957 -773.7288 -795.1297 -187.0053 6.0485 3.0772 -8.7275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA APULGAR 2022-12-16T00:00:00.000 0 Electronic spectrum prothiocarb CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8382112 RMSD=5.623e-09 PG=C01 [X(C8H18N2O1S1)] 0 -2.3037535787 0.2094191965 -1.3146813536 0 -1.2333422696 -0.421474622 1.058895083 0 3.247033204 1.0625397777 0.120297018 0 -0.2853041856 -1.4174690485 -0.7643532109 0 2.1578419666 -1.1761352943 -0.2747721674 0 2.0783539218 0.2035656698 0.3763762969 0 0.8783405219 -1.9948187344 -0.0825340254 0 2.9798570121 2.4027128177 0.6532630054 0 4.4501231191 0.5225528537 0.7632642283 0 -1.1720523312 -0.6072545832 -0.1547142536 0 -3.5106230691 0.9300005695 -0.1297071914 0 -4.4927537113 -0.0842603119 0.4404922564 0 2.3596689754 -1.0713061759 -1.3464420148 0 2.9784205483 -1.759036295 0.152941063 0 1.9225864237 0.0804084048 1.4637316893 0 1.2019118398 0.7310497146 -0.0083765152 0 0.6318948048 -2.0875858487 0.9752027473 0 1.0221166719 -3.0014302771 -0.4783608085 0 2.8040082363 2.3918625221 1.7430385333 0 2.0973444566 2.8296344043 0.1716828698 0 3.8295093776 3.0597241246 0.4546999903 0 4.3149713216 0.3895590636 1.8510518949 0 5.28745331 1.2058186798 0.606772044 0 4.7235144872 -0.4413466145 0.3331286082 0 -0.2786021058 -1.4445061012 -1.7758825837 0 -2.9374529142 1.4266391768 0.6534855401 0 -4.0236778137 1.6987820467 -0.7113052286 0 -5.0825321285 -0.5521045802 -0.3515004028 0 -3.9733936938 -0.8678803328 0.9960987761 0 -5.1810271203 0.4198450856 1.1266490891 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3038,.2094,-1.3147;-1.2333,-.4215,1.0589;3.247,1.0625,.1203;-.2853,-1.4175,-.7644;2.1578,-1.1761,-.2748;2.0784,.2036,.3764;.8783,-1.9948,-.0825;2.9799,2.4027,.6533;4.4501,.5226,.7633;-1.1721,-.6073,-.1547;-3.5106,.93,-.1297;-4.4928,-.0843,.4405;2.3597,-1.0713,-1.3464;2.9784,-1.759,.1529;1.9226,.0804,1.4637;1.2019,.731,-.0084;.6319,-2.0876,.9752;1.0221,-3.0014,-.4784;2.804,2.3919,1.743;2.0973,2.8296,.1717;3.8295,3.0597,.4547;4.315,.3896,1.8511;5.2875,1.2058,.6068;4.7235,-.4413,.3331;-.2786,-1.4445,-1.7759;-2.9375,1.4266,.6535;-4.0237,1.6988,-.7113;-5.0825,-.5521,-.3515;-3.9734,-.8679,.9961;-5.181,.4198,1.1266; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/water/CONF58 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prothiocarb CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 638 A 638 908 710 52 52 835.8695508401 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0264520847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.679118 0.000000 5.796396 4.812175 0.000000 2.650239 2.283641 4.405730 0.000000 4.786127 3.721332 2.520731 2.503377 0.000000 4.697082 3.438581 1.472829 3.084785 1.527707 0.000000 4.062336 2.870100 3.872891 1.467065 1.531118 2.546277 0.000000 6.049784 5.088381 1.466799 5.221561 3.787494 2.392827 4.929103 0.000000 7.073243 5.768914 1.467112 5.340559 3.036052 2.424196 4.450861 2.389306 0.000000 1.814725 1.229276 4.732036 1.347008 3.380271 3.391847 2.476824 5.191443 5.807582 0.000000 1.838460 2.902631 6.763578 4.039316 6.048830 5.658665 5.274447 6.701362 8.021028 2.798695 0.000000 2.821100 3.334651 7.830835 4.575121 6.777479 6.577721 5.724722 7.878465 8.969250 3.413920 1.522640 0.000000 4.836194 4.372374 2.737159 2.730300 1.095536 2.161606 2.155150 4.056139 3.370645 3.756144 6.320285 7.150041 0.000000 5.824955 4.510961 2.834521 3.407344 1.093646 2.170680 2.126353 4.191716 2.782814 4.318296 7.029829 7.661984 1.761810 0.000000 5.059464 3.221128 2.126866 3.476029 2.157926 1.105338 2.790691 2.677271 2.659810 3.559359 5.725436 6.498517 3.068316 2.493294 0.000000 3.777330 2.897903 2.075804 2.720192 2.149912 1.092897 2.746007 2.528500 3.345112 2.729135 4.718293 5.770219 2.525729 3.063092 1.763465 0.000000 4.374681 2.502407 4.182476 2.077586 2.172946 2.774926 1.090022 5.077337 4.629969 2.592743 5.242815 5.528223 3.067256 2.508036 2.569970 3.039252 0.000000 4.697914 3.755852 4.671670 2.073662 2.159403 3.481122 1.091154 5.858164 5.070633 3.263618 6.010278 6.306185 2.503595 2.401918 3.752372 3.766247 1.760747 0.000000 6.340500 4.968211 2.143982 5.508346 4.149663 2.680109 5.126781 1.103925 2.676559 5.329655 6.746761 7.814765 4.662174 4.448459 2.489525 2.896975 5.037172 6.098964 0.000000 5.333336 4.738178 2.108803 4.958938 4.031026 2.634103 4.982564 1.092250 3.347859 4.754755 5.928638 7.210578 4.194145 4.672531 3.042725 2.288729 5.193481 5.964896 1.777689 0.000000 6.990841 6.173837 2.107095 6.201858 4.611844 3.351167 5.877620 1.092246 2.630135 6.231672 7.665168 8.896342 4.740248 4.902638 3.678427 3.541389 6.081978 6.744601 1.776938 1.770151 0.000000 7.339062 5.662956 2.142174 5.591800 3.409360 2.685464 4.608085 2.696297 1.104190 5.926564 8.090452 8.932536 4.022599 3.047361 2.443173 3.642146 4.524203 5.269522 2.510756 3.700286 3.052090 0.000000 7.893745 6.735969 2.102499 6.310091 4.030545 3.369853 5.491766 2.599946 1.092000 6.752208 8.833155 9.866327 4.191928 3.785229 3.650104 4.158781 5.714585 6.088641 2.977466 3.605950 2.363407 1.777705 0.000000 7.247156 6.000939 2.118247 5.219727 2.737176 2.722987 4.167903 3.351343 1.090349 5.918042 8.360373 9.223808 2.967418 2.194112 3.065239 3.727308 4.456873 4.573061 3.701273 4.197875 3.615456 1.778033 1.762402 0.000000 2.655073 3.161343 4.723439 1.011913 2.874303 3.592158 2.123391 5.596374 5.716418 2.031608 4.335220 4.951935 2.698920 3.798353 4.203058 3.170022 2.968337 2.408204 6.050043 5.263688 6.491546 6.133463 6.609254 5.520455 0.000000 2.399350 2.546345 6.218097 4.139216 5.796389 5.170205 5.177681 5.997272 7.443501 2.811859 1.090213 2.178794 6.188614 6.737702 5.107721 4.249264 5.019315 6.047071 5.923104 5.248782 6.964069 7.423433 8.228003 7.891921 4.605952 0.000000 2.353806 3.926203 7.345720 4.867163 6.831317 6.376011 6.169913 7.169872 8.681196 3.709362 1.092019 2.173916 6.987410 7.857023 6.535134 5.360728 6.233398 6.899732 7.288447 6.286924 8.055078 8.821157 9.416873 9.065559 5.003916 1.765390 0.000000 3.037967 4.101529 8.497725 4.892106 7.267621 7.237343 6.138874 8.645381 9.657593 3.915816 2.171802 1.092689 7.526343 8.166401 7.264078 6.423274 6.064035 6.578908 8.674765 7.953647 9.649857 9.697991 10.561495 9.830541 5.089498 3.086550 2.513389 0.000000 3.047618 2.776887 7.525165 4.123499 6.269145 6.177030 5.096348 7.691685 8.540676 3.039706 2.171168 1.092014 6.755484 7.059235 5.990035 5.509023 4.764116 5.628605 7.557580 7.155777 8.752399 8.426689 9.498162 8.732564 4.654875 2.540743 3.083101 1.773676 0.000000 3.779296 4.036908 8.512227 5.560550 7.640035 7.301253 6.633902 8.411652 9.638550 4.332286 2.151497 1.094830 8.074764 8.501307 7.119703 6.490535 6.332472 7.263620 8.248005 7.726172 9.413301 9.523637 10.510809 9.973528 5.994520 2.504225 2.520558 1.771811 1.770214 0.000000 C8H18N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.461,-.1841,-1.0982;1.2001,.076,1.2513;-3.265,-.7053,-.3641;.544,1.5083,-.4019;-1.9493,1.4377,-.1894;-2.0606,-.0439,.166;-.6317,2.0606,.2799;-3.1743,-2.1451,-.0991;-4.4789,-.1775,.2687;1.2862,.5034,.1019;3.4661,-1.2496,.0129;4.4654,-.4791,.865;-2.0429,1.5689,-1.273;-2.7574,2.0089,.2761;-2.0127,-.1555,1.2647;-1.1969,-.5756,-.2412;-.4935,1.9155,1.3514;-.644,3.135,.0903;-3.1165,-2.3688,.9804;-2.2855,-2.5603,-.5794;-4.0514,-2.6552,-.5034;-4.4506,-.2774,1.368;-5.3507,-.7228,-.0989;-4.6196,.876,.0254;.6487,1.7353,-1.3825;2.7709,-1.827,.6228;3.97,-1.9386,-.668;5.1755,.0703,.242;3.9593,.2303,1.5231;5.0294,-1.1795,1.4894; 1.4681328 0.3274280 0.2978366 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.01D-05 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 699 699 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.842948580903 -898.876057264158 -0.033108683255 -898.876003550754 0.000053713404 -898.876263132102 -0.000259581348 -898.876274156720 -0.000011024618 -898.876276213603 -0.000002056883 -898.876276455033 -0.000000241430 -898.876276468806 -0.000000013773 -898.876276470003 -0.000000001197 -898.876276470025 -0.000000000021 -898.876276469982 0.000000000043 -898.876276470 11 8.958341791165e+02 -3.784292598941e+03 1.153735439679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323600031 LenY= 11323095221 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3181.500S 2022-12-16T23:39:10.000 -88.85402 -19.11079 -14.34623 -14.30552 -10.30210 -10.20224 -10.19770 -10.18170 -10.17452 -10.17388 -10.16169 -10.15765 -7.93971 -5.90303 -5.89953 -5.89482 -1.05652 -0.93598 -0.91458 -0.80490 -0.77625 -0.72118 -0.69590 -0.68719 -0.63005 -0.60233 -0.58855 -0.57105 -0.50169 -0.48805 -0.47735 -0.46543 -0.45918 -0.44648 -0.44278 -0.42349 -0.41434 -0.40547 -0.39431 -0.38846 -0.38298 -0.38077 -0.35892 -0.35373 -0.35036 -0.33739 -0.33276 -0.32974 -0.28035 -0.27605 -0.24683 -0.22413 -0.00286 0.00160 0.00524 0.01845 0.02024 0.02796 0.03320 0.03534 0.04128 0.04425 0.05136 0.05357 0.05852 0.05950 0.06966 0.07486 0.07801 0.08085 0.08714 0.09227 0.09387 0.09583 0.10190 0.10584 0.11168 0.11697 0.11875 0.12308 0.12618 0.13147 0.13938 0.14270 0.14762 0.15154 0.15597 0.16159 0.16992 0.17219 0.17745 0.17811 0.18144 0.18942 0.19495 0.19710 0.20452 0.20900 0.21204 0.21513 0.22111 0.22607 0.22739 0.23145 0.23525 0.23954 0.24365 0.24731 0.25202 0.25321 0.25785 0.26375 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2.44953 2.46840 2.47783 2.48328 2.52572 2.55353 2.56046 2.62867 2.64708 2.67025 2.67981 2.68748 2.70312 2.71260 2.74932 2.78848 2.79654 2.80214 2.81993 2.82738 2.84508 2.86006 2.87800 2.89457 2.90175 2.91035 2.93160 2.94153 2.95188 2.95776 2.97386 2.99012 3.00697 3.01245 3.02275 3.03846 3.04831 3.05598 3.07670 3.09127 3.11123 3.12117 3.12940 3.13440 3.14149 3.15646 3.16389 3.17628 3.19849 3.20154 3.21515 3.22472 3.23633 3.24202 3.25686 3.26624 3.27094 3.28400 3.28643 3.29396 3.29945 3.30586 3.32462 3.33804 3.34183 3.36744 3.37818 3.39598 3.40289 3.41117 3.42387 3.43655 3.46076 3.47731 3.51700 3.52890 3.56399 3.57707 3.58841 3.60587 3.61675 3.62762 3.65078 3.65876 3.67790 3.70416 3.71890 3.74870 3.75377 3.78203 3.79500 3.80351 3.84557 3.84993 3.87364 3.88093 3.89598 3.92777 3.93991 3.94989 3.96970 3.98466 3.99193 4.00241 4.04132 4.06008 4.07305 4.08111 4.09854 4.10257 4.12533 4.15327 4.17819 4.21530 4.23021 4.23287 4.27281 4.27943 4.28786 4.30336 4.30804 4.31345 4.33094 4.33324 4.34056 4.35046 4.36286 4.37297 4.38486 4.40820 4.40967 4.41462 4.43418 4.47726 4.47934 4.49528 4.50832 4.52151 4.54444 4.55157 4.56108 4.57843 4.58454 4.59471 4.60059 4.62780 4.63077 4.64195 4.65000 4.65347 4.68372 4.69549 4.70598 4.73600 4.74594 4.75375 4.77135 4.78820 4.82043 4.84524 4.86173 4.87151 4.88466 4.92661 4.94063 4.96160 4.98254 5.00238 5.05098 5.07441 5.09784 5.12226 5.13240 5.15434 5.25909 5.29005 5.31164 5.38441 5.39097 5.50753 5.51779 5.55085 5.58251 5.59340 5.61325 5.63550 5.73577 5.76462 5.76853 5.77463 5.78196 5.79535 5.79774 5.82625 5.83118 5.83270 5.86446 5.89009 5.91356 5.95500 5.98390 6.22456 6.27742 6.61672 6.86259 7.15273 7.15546 7.20587 7.22126 7.24436 7.25470 7.29192 7.29925 7.32263 7.34870 7.36367 7.37409 7.38688 7.40696 7.43497 7.54571 7.59946 7.62993 7.66513 7.75294 7.78763 7.82296 7.84163 7.84888 7.94583 7.97686 7.99588 8.02151 8.03711 8.04316 8.05830 8.09936 8.15620 8.16141 8.19405 8.20358 8.20797 8.35556 8.44939 8.47654 8.60217 10.36957 10.63066 10.63642 10.65413 10.71902 10.82068 11.12546 11.29281 11.32291 11.34020 14.40801 14.45746 14.66771 14.79799 15.04947 17.49389 17.92102 17.95514 24.16902 24.27492 24.35733 24.36277 24.45148 24.45572 24.53718 25.07871 35.99414 36.12851 50.40971 189.41678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.337366 -0.753280 -0.715629 -0.585558 -0.080213 -0.131000 0.008945 -0.191997 -0.197810 0.725110 -0.237567 -0.456857 0.148477 0.161902 0.144567 0.182112 0.172615 0.151853 0.141368 0.150727 0.144837 0.139667 0.147050 0.152409 0.248042 0.200362 0.174971 0.166514 0.165525 0.160222 -0.00000 -0.6677 1.6530 -1.4303 2.2856 -75.3294 -74.5010 -89.7375 -6.1276 -5.2041 -2.2731 4.5266 5.3549 -9.8815 -6.1276 -5.2041 -2.2731 23.1387 11.0325 -3.7118 -2.0718 -22.4209 15.6432 1.6912 7.7354 -4.3080 -0.3712 -3884.8875 -771.1774 -374.7716 -72.6232 -17.6626 -20.7156 -4.0910 -8.4570 -11.8939 -773.9598 -792.5162 -186.8567 5.8643 3.1098 -8.5244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA APULGAR 2022-12-16T00:00:00.000 0 Single Point prothiocarb CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8762765 RMSD=2.494e-09 Dipole=0.3791202,-0.4942508,-0.6485199 Quadrupole=3.6142154,1.8966253,-5.5108407,-5.5440366,3.5553321,3.5020482 PG=C01 [X(C8H18N2O1S1)] 0 -2.3037535787 0.2094191965 -1.3146813536 0 -1.2333422696 -0.421474622 1.058895083 0 3.247033204 1.0625397777 0.120297018 0 -0.2853041856 -1.4174690485 -0.7643532109 0 2.1578419666 -1.1761352943 -0.2747721674 0 2.0783539218 0.2035656698 0.3763762969 0 0.8783405219 -1.9948187344 -0.0825340254 0 2.9798570121 2.4027128177 0.6532630054 0 4.4501231191 0.5225528537 0.7632642283 0 -1.1720523312 -0.6072545832 -0.1547142536 0 -3.5106230691 0.9300005695 -0.1297071914 0 -4.4927537113 -0.0842603119 0.4404922564 0 2.3596689754 -1.0713061759 -1.3464420148 0 2.9784205483 -1.759036295 0.152941063 0 1.9225864237 0.0804084048 1.4637316893 0 1.2019118398 0.7310497146 -0.0083765152 0 0.6318948048 -2.0875858487 0.9752027473 0 1.0221166719 -3.0014302771 -0.4783608085 0 2.8040082363 2.3918625221 1.7430385333 0 2.0973444566 2.8296344043 0.1716828698 0 3.8295093776 3.0597241246 0.4546999903 0 4.3149713216 0.3895590636 1.8510518949 0 5.28745331 1.2058186798 0.606772044 0 4.7235144872 -0.4413466145 0.3331286082 0 -0.2786021058 -1.4445061012 -1.7758825837 0 -2.9374529142 1.4266391768 0.6534855401 0 -4.0236778137 1.6987820467 -0.7113052286 0 -5.0825321285 -0.5521045802 -0.3515004028 0 -3.9733936938 -0.8678803328 0.9960987761 0 -5.1810271203 0.4198450856 1.1266490891